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各位大神,求助一份PbNb2O6的CIF文件,万分感谢! 已有1人参与
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各位大神大牛,在下现在急需求助一份PbNb2O6的CIF文件,万分感谢! 发自小木虫Android客户端 |
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data_2640-ICSD _database_code_ICSD 2640 _audit_creation_date 1980-01-01 _audit_update_record 2016-02-01 _chemical_name_systematic 'Lead diniobium oxide' _chemical_formula_structural 'Pb Nb2 O6' _chemical_formula_sum 'Nb2 O6 Pb1' _exptl_crystal_density_diffrn 6.63 _publ_section_title ; Nouvelles donnes structurales sur la variete ferroelectrique du metaniobate de plomb Pb Nb2 O6 ; loop_ _citation_id _citation_journal_full _citation_year _citation_journal_volume _citation_page_first _citation_page_last _citation_journal_id_ASTM primary ; Acta Crystallographica, Section B: Structural Crystallography and Crystal Chemistry ; 1973 29 2204 2210 ACBCAR loop_ _publ_author_name 'Labbe, P.H.' 'Frey, M.' 'Allais, G.' _cell_length_a 17.65(2) _cell_length_b 17.92(2) _cell_length_c 3.870(5) _cell_angle_alpha 90. _cell_angle_beta 90. _cell_angle_gamma 90. _cell_volume 1224.03 _cell_formula_units_Z 10 _symmetry_space_group_name_H-M 'C m 2 m' _symmetry_Int_Tables_number 38 _refine_ls_R_factor_all 0.111 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 '-x, y, z' 2 'x, y, -z' 3 '-x, y, -z' 4 'x, y, z' 5 '-x+1/2, y+1/2, z' 6 'x+1/2, y+1/2, -z' 7 '-x+1/2, y+1/2, -z' 8 'x+1/2, y+1/2, z' loop_ _atom_type_symbol _atom_type_oxidation_number Nb5+ 5 Pb2+ 2 O2- -2 loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_B_iso_or_equiv _atom_site_occupancy _atom_site_attached_hydrogens Nb1 Nb5+ 2 a 0 0 0 0.88 1. 0 Nb2 Nb5+ 2 a 0 0.5004(17) 0 1.38 1. 0 Nb3 Nb5+ 4 d 0.1807(10) 0.1095(13) 0 1.23 1. 0 Nb4 Nb5+ 4 d 0.318(1) 0.3935(13) 0 1.1 1. 0 Nb5 Nb5+ 4 d 0.3942(12) 0.1802(14) 0 2.18 1. 0 Nb6 Nb5+ 4 d 0.110(1) 0.3198(13) 0 0.8 1. 0 Pb1 Pb2+ 4 e 0.3278(6) 0.0282(11) 0.5 4.01 1. 0 Pb2 Pb2+ 4 e 0.0062(25) 0.1970(12) 0.5 2.67 0.5 0 Pb3 Pb2+ 4 e 0.4832(10) 0.3452(13) 0.5 2.67 0.5 0 Pb4 Pb2+ 4 e 0.2549(11) 0.2504(14) 0.5 1.47 0.5 0 O1 O2- 2 b 0 0 0.5 3. 1. 0 O2 O2- 2 b 0 0.5 0.5 3. 1. 0 O3 O2- 4 e 0.151(9) 0.110(9) 0.5 3. 1. 0 O4 O2- 4 e 0.299(8) 0.395(9) 0.5 3. 1. 0 O5 O2- 4 e 0.402(8) 0.182(8) 0.5 3. 1. 0 O6 O2- 4 e 0.119(8) 0.297(8) 0.5 3. 1. 0 O7 O2- 4 d 0.083(9) 0.092(9) 0 3. 1. 0 O8 O2- 4 d 0.139(9) 0.213(8) 0 3. 1. 0 O9 O2- 4 d 0.221(7) 0.001(9) 0 3. 1. 0 O10 O2- 4 d 0.279(9) 0.135(9) 0 3. 1. 0 O11 O2- 4 d 0.417(9) 0.073(8) 0 3. 1. 0 O12 O2- 4 d 0.081(9) 0.427(8) 0 3. 1. 0 O13 O2- 4 d 0.209(8) 0.334(8) 0 3. 1. 0 O14 O2- 4 d 0.331(8) 0.281(8) 0 3. 1. 0 O15 O2- 4 d 0.433(8) 0.390(9) 0 3. 1. 0 O16 O2- 2 a 0.5 0.235(12) 0 3. 1. 0 O17 O2- 2 a 0 0.252(12) 0 3. 1. 0 #End of TTdata_2640-ICSD ------------------------- data_185537-ICSD _database_code_ICSD 185537 _audit_creation_date 2013-02-01 _chemical_name_systematic 'Lead diniobate' _chemical_formula_structural 'Pb (Nb2 O6)' _chemical_formula_sum 'Nb2 O6 Pb1' _exptl_crystal_density_diffrn 6.67 _publ_section_title ; Structural characterization of orthorhombic and rhombohedral lead meta-niobate samples ; loop_ _citation_id _citation_journal_full _citation_year _citation_journal_volume _citation_page_first _citation_page_last _citation_journal_id_ASTM primary 'Integrated Ferroelectrics' 2010 120 102 113 IFEREU loop_ _publ_author_name 'Chakraborty, K.R.' 'Sahu, K.R.' 'De, A.' 'De, U.' _cell_length_a 10.473(2) _cell_length_b 10.473(2) _cell_length_c 11.534(2) _cell_angle_alpha 90. _cell_angle_beta 90. _cell_angle_gamma 120. _cell_volume 1095.6 _cell_formula_units_Z 9 _symmetry_space_group_name_H-M 'R 3 m H' _symmetry_Int_Tables_number 160 _refine_ls_R_factor_all 0.146 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 '-x+y, y, z' 2 'x, x-y, z' 3 '-y, -x, z' 4 '-x+y, -x, z' 5 '-y, x-y, z' 6 'x, y, z' 7 '-x+y+2/3, y+1/3, z+1/3' 8 'x+2/3, x-y+1/3, z+1/3' 9 '-y+2/3, -x+1/3, z+1/3' 10 '-x+y+2/3, -x+1/3, z+1/3' 11 '-y+2/3, x-y+1/3, z+1/3' 12 'x+2/3, y+1/3, z+1/3' 13 '-x+y+1/3, y+2/3, z+2/3' 14 'x+1/3, x-y+2/3, z+2/3' 15 '-y+1/3, -x+2/3, z+2/3' 16 '-x+y+1/3, -x+2/3, z+2/3' 17 '-y+1/3, x-y+2/3, z+2/3' 18 'x+1/3, y+2/3, z+2/3' loop_ _atom_type_symbol _atom_type_oxidation_number Pb2+ 2 Nb5+ 5 O2- -2 loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_B_iso_or_equiv _atom_site_occupancy _atom_site_attached_hydrogens Pb1 Pb2+ 3 a 0 0 -0.02(2) 0.5(4) 1. 0 Pb2 Pb2+ 3 a 0 0 0.32(1) 1.6(5) 1. 0 Pb3 Pb2+ 3 a 0 0 0.65(4) 0.9(4) 1. 0 Nb1 Nb5+ 18 c 0.35(3) 0.35(8) 0.16(6) 1.4(5) 1. 0 O1 O2- 18 c 0.37(3) 0.32(5) 0.019(5) 0.5 1. 0 O2 O2- 9 b 0.56(6) 0.44(8) 0.19(4) 0.5 1. 0 O3 O2- 9 b 0.84(8) 0.16(8) 0.19(8) 0.5 1. 0 O4 O2- 18 c 0.43(4) 0.17(4) 0.52(8) 0.5 0.5 0 O5 O2- 9 b 0.15(4) 0.85(4) 0.16(6) 0.5 1. 0 #End of TTdata_185537-ICSD |

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